4-胆甾烯-3-酮

4-胆甾烯-3-酮 基本信息
CAS号 601-57-0 分子式 C27H44O
分子量 384.63800 精确质量 　384.33900
PSA 　17.07000 LogP 　7.59690
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等价的CAS号：

601-57-0,14615-14-6,23820-66-8,38777-61-6
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目录
基本信息 制备方法与用途 物化性质 安全信息 合成路线 化学图谱 毒性 MSDS 结构与计算数据 上下游

基本信息 展开↓

CAS号：
601-57-0
3D弹球模型：
立即前往扯扯看
分子式：
C27H44O
分子量：
384.63800
中文名称：
4-胆甾烯-3-酮
英文名称：
cholest-4-en-3-one
中文别名：
4-胆甾烯-3-酮;
Δ4-Cholesten-3-one;
胆甾-4-烯-3-酮;
膽甾烯酮
英文别名：
cholest-4-en-3-one;
CHOLESTENONE;
CHOLEST-4-ENE-3-ONE;
4-Cholesten-3-one;
3-Oxocholest-4-ene;
(+)-4-CHOLESTEN-3-ONE;
3-OXO-4-CHOLESTENE;
4-Cholestenone;
3-KETO-4-CHOLESTENE
精确分子量/精确质量：
384.33900
极性分子表面积/PSA：
17.07000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
贝尔斯坦号/MDL：
MFCD00003663
EINECS：
210-005-1
PubChem：
24851303
BRN：
4707774
InChI：
InChI=1/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1

生产制备方法及用途展开↓

制备方法

1.制法: 于装有回流冷凝器(装一氯化钙干燥管)、滴液漏斗的干燥的反应瓶中,加入预先于80～100℃干燥恒重的胆甾醇(2,mp147～150℃)20g,干燥的丙酮150mL,用金属钠干燥的苯200mL。加入沸石。油浴加热至沸。滴加叔丁醇铝16g(0.065mol)溶于100mL干燥的苯配置的溶液,反应化合物于10～15min变为块状并呈现黄色。继续沸腾8h。冷却后慢慢加入40mL水,而后加入100mL(10%)的硫酸。再加入水300mL,剧烈摇动,分出有机层,水层用苯提取。合并有机层,水洗,无水硫酸镁干燥,减压蒸出溶剂,冰浴冷却,黄色油状物固化。将固体物溶于14mL丙酮和20mL甲醇中,慢慢冷却,必要时加入晶种。0℃放置过夜,抽滤析出的结晶,少量冷甲醇洗涤,得到几乎无色的胆甾-4-烯-3-酮(1)17g,mp79～80℃,收率85%。

合成制备方法

1.制法：

于装有回流冷凝器（装一氯化钙干燥管）、滴液漏斗的干燥的反应瓶中，加入预先于80～100℃干燥恒重的胆甾醇（2，mp147～150℃）20g，干燥的丙酮150mL，用金属钠干燥的苯200mL。加入沸石。油浴加热至沸。滴加叔丁醇铝16g（0.065mol）溶于100mL干燥的苯配置的溶液，反应化合物于10～15min变为块状并呈现黄色。继续沸腾8h。冷却后慢慢加入40mL水，而后加入100mL（10%）的硫酸。再加入水300mL，剧烈摇动，分出有机层，水层用苯提取。合并有机层，水洗，无水硫酸镁干燥，减压蒸出溶剂，冰浴冷却，黄色油状物固化。将固体物溶于14mL丙酮和20mL甲醇中，慢慢冷却，必要时加入晶种。0℃放置过夜，抽滤析出的结晶，少量冷甲醇洗涤，得到几乎无色的胆甾-4-烯-3-酮（1）17g，mp79～80℃，收率85%。[1]

用途简介

二、用途 用于生化研究。

用途

二、用途

    用于生化研究。

物化性质展开↓

外观与性状：
白色至淡黄色晶体或粉末
密度：
0.98 g/cm3
熔点：
79-82 °C
沸点：
482.7ºC at 760 mmHg
闪点：
247.7ºC
水溶解性：
<0.5 g/L
折射率：
1.519
存储条件/存储方法：

一、贮存

应密封于阴凉干燥处保存。

稳定性相关：

性质与稳定性：

常温常压下，或不分解产物。

其它信息：

物性数据；

安全信息展开↓

海关代码：
29142900
WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
36/37/38
安全说明：
S22-S24/25
RTECS号：
FZ7700000
安全标志：
S22:不要吸入粉尘。
S24/25:防止皮肤和眼睛接触。
危险标志：
Xi

合成路线查看所有的合成路线

  • 57-88-5

    胆固醇

  • →

    ~99%

  • 601-57-0

    4-胆甾烯-3-酮

  • +

  • 54339-68-3

    (20R)-cholest-4-ene-3,6-dione

  • +

  • 2207-76-3

    6β-Hydroperoxy-Δ4-cholesten-3-on

  • +

  • 570-90-1

    6α-Hydroxy-cholest-4-en-3-one

  • 601-54-7

    5-胆甾烯-3-酮

  • →

    ~98%

  • 601-57-0

    4-胆甾烯-3-酮

  • +

  • 54339-68-3

    (20R)-cholest-4-ene-3,6-dione

  • +

  • 2207-76-3

    6β-Hydroperoxy-Δ4-cholesten-3-on

  • +

  • 570-90-1

    6α-Hydroxy-cholest-4-en-3-one

  • 3496-88-6

    (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]

  • →

    ~96%

  • 601-57-0

    4-胆甾烯-3-酮

化学图谱

  1. 4-胆甾烯-3-酮红外图谱(IR1)

  2. 4-胆甾烯-3-酮红外图谱(IR2)

  3. 4-胆甾烯-3-酮质谱(MS)

  4. 4-胆甾烯-3-酮核磁图(13CNMR)

上一页 1/4 下一页

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
FZ7700000
CHEMICAL NAME :
Cholest-4-en-3-one
CAS REGISTRY NUMBER :
601-57-0
LAST UPDATED :
199701
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C27-H44-O
MOLECULAR WEIGHT :
384.71

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

MUTATION DATA

TEST SYSTEM :
Rodent - mouse
DOSE/DURATION :
94 mg/kg
REFERENCE :
ENMUDM Environmental Mutagenesis. (New York, NY) V.1-9, 1979-87. For publisher information, see EMMUEG. Volume(issue)/page/year: 8(Suppl 6),41,1986
生态数据：

三、生态学数据：

1、其它有害作用：该物质对环境可能有危害，对水体应给予特别注意。

MSDS 展开↓

Name: 4-Cholesten-3-one 99.5+%(tlc) Material Safety Data Sheet
Synonym: 3-Oxo-4-cholesten
CAS: 601-57-0
Section 1 - Chemical Product   MSDS Name:4-Cholesten-3-one 99.5+%(tlc) Material Safety Data Sheet
Synonym:3-Oxo-4-cholesten
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
601-57-0 4-CHOLESTEN-3-ONE 99.5+% 210-005-1
Hazard Symbols: None Listed.
Risk Phrases: None Listed.
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
Not available.
Section 4 - FIRST AID MEASURES
  Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Section 5 - FIRE FIGHTING MEASURES
  General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.
Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container. Avoid generating dusty conditions.
Section 7 - HANDLING and STORAGE
  Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 601-57-0: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.
Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Solid
Color: very slightly yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 79 - 81 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C27H44O
Molecular Weight: 384.64
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 601-57-0: FZ7700000 LD50/LC50:
Not available.
Carcinogenicity:
4-CHOLESTEN-3-ONE - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.
Section 12 - ECOLOGICAL INFORMATION
 
Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.
Section 14 - TRANSPORT INFORMATION
 
IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 601-57-0: No information available.
Canada
CAS# 601-57-0 is listed on Canada's NDSL List.
CAS# 601-57-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 601-57-0 is listed on the TSCA inventory.

SECTION 16 - ADDITIONAL INFORMATION
N/A

分子结构与计算化学数据展开↓

分子结构数据

 

五、分子性质数据：

1、   摩尔折射率：118.57

2、   摩尔体积（cm3/mol）：390.3

3、   等张比容（90.2K）：963.1

4、   表面张力（dyne/cm）：37.0

5、 极化率（10-24cm3）：47.00

计算化学数据

四、计算化学数据：

1、   疏水参数计算参考值（XlogP）：8.4

2、   氢键供体数量：0

3、   氢键受体数量：1

4、   可旋转化学键数量：5

5、   拓扑分子极性表面积（TPSA）：17.1

6、   重原子数量：28

7、   表面电荷：0

8、   复杂度：630

9、   同位素原子数量：0

10、   确定原子立构中心数量：7

11、   不确定原子立构中心数量：0

12、   确定化学键立构中心数量：0

13、   不确定化学键立构中心数量：0

14、   共价键单元数量：1

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